CAS号:4233-96-9-没食子儿茶素没食子酸酯 - (-)-Gallocatechin gallate-科华智慧

1. 主信息

英文名:	(-)-Gallocatechin gallate
中文名:	没食子儿茶素没食子酸酯
CAS编号:	4233-96-9
化学分子式：	C₂₂H₁₈O₁₁
化学分子量：	458.4 g/mol
SMILES：	C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
来源：	茶
结构类型：	黄烷类/异黄烷类/黄烷醇类
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	345	点击购买	2-8℃	现货	-
科华智慧	100mg	HPLC≥98%	1209	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 51 54 0 1 0 0 0 0 0999 V2000 2.8809 -0.7607 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 0.5813 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 4.0522 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1377 1.3077 -0.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 -4.2677 2.5475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -4.6123 -2.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7358 2.3145 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -5.6811 0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1878 -0.8059 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4149 3.8951 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 1.5451 -0.6633 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 0.4809 0.3144 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4677 -0.6275 -0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5096 1.8137 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 1.6678 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8428 -1.9806 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 0.4097 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 2.8059 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 0.2895 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -2.6859 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -2.5123 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 2.6851 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7843 1.4268 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.5436 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -3.7558 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -3.9295 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 -4.4644 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 1.5439 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3602 2.7298 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 0.3582 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 0.3585 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 2.7300 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 1.5444 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 0.2654 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.3914 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3022 2.5664 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 2.2029 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -0.6915 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -2.2700 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -1.9702 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8298 3.5721 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 4.7116 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5364 2.1934 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 3.6532 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6949 -0.5779 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -3.6401 3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 -4.0897 -2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 -5.8886 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1212 -0.6217 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8248 4.6093 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9903 2.4516 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 12 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 42 1 0 0 0 0 4 23 1 0 0 0 0 4 43 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 26 1 0 0 0 0 6 47 1 0 0 0 0 7 24 2 0 0 0 0 8 27 1 0 0 0 0 8 48 1 0 0 0 0 9 31 1 0 0 0 0 9 49 1 0 0 0 0 10 32 1 0 0 0 0 10 50 1 0 0 0 0 11 33 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 26 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 44 1 0 0 0 0 30 31 2 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

[(2S,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate

4.2 InChl

InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21+/m1/s1

4.3 InChlKey

WMBWREPUVVBILR-NQIIRXRSSA-N

4.4 Canonical SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

4.5 lsomeric SMILES

C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -3.4641 1 0 0
M  V30 2 C -3.4641 -4.21885e-15 0 0
M  V30 3 C -4.33013 -0.5 0 0
M  V30 4 O -5.19615 -6.66134e-15 0 0
M  V30 5 C -5.19615 1 0 0
M  V30 6 C -6.06218 1.5 0 0
M  V30 7 C -6.06218 2.5 0 0
M  V30 8 C -5.19615 3 0 0
M  V30 9 C -4.33013 2.5 0 0
M  V30 10 C -4.33013 1.5 0 0
M  V30 11 O -3.4641 3 0 0
M  V30 12 O -6.9282 3 0 0
M  V30 13 C -4.33013 -1.5 0 0
M  V30 14 C -3.4641 -2 0 0
M  V30 15 C -3.4641 -3 0 0
M  V30 16 C -4.33013 -3.5 0 0
M  V30 17 C -5.19615 -3 0 0
M  V30 18 C -5.19615 -2 0 0
M  V30 19 O -6.06218 -3.5 0 0
M  V30 20 O -4.33013 -4.5 0 0
M  V30 21 O -2.59808 -3.5 0 0
M  V30 22 O -2.59808 -0.5 0 0
M  V30 23 C -1.73205 -1.9984e-15 0 0
M  V30 24 O -1.73205 1 0 0
M  V30 25 C -0.866025 -0.5 0 0
M  V30 26 C -0.866025 -1.5 0 0
M  V30 27 C 1.11022e-16 -2 0 0
M  V30 28 C 0.866025 -1.5 0 0
M  V30 29 C 0.866025 -0.5 0 0
M  V30 30 C 0 -0 0 0
M  V30 31 O 1.73205 7.77156e-16 0 0
M  V30 32 O 1.73205 -2 0 0
M  V30 33 O 8.88178e-16 -3 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 2
M  V30 3 1 2 3
M  V30 4 1 2 22
M  V30 5 1 3 4
M  V30 6 1 3 13
M  V30 7 1 4 5
M  V30 8 1 5 10
M  V30 9 2 5 6
M  V30 10 1 6 7
M  V30 11 2 7 8
M  V30 12 1 7 12
M  V30 13 1 8 9
M  V30 14 2 9 10
M  V30 15 1 9 11
M  V30 16 1 13 18
M  V30 17 2 13 14
M  V30 18 1 14 15
M  V30 19 2 15 16
M  V30 20 1 15 21
M  V30 21 1 16 17
M  V30 22 1 16 20
M  V30 23 2 17 18
M  V30 24 1 17 19
M  V30 25 1 22 23
M  V30 26 2 23 24
M  V30 27 1 23 25
M  V30 28 1 25 30
M  V30 29 2 25 26
M  V30 30 1 26 27
M  V30 31 2 27 28
M  V30 32 1 27 33
M  V30 33 1 28 29
M  V30 34 1 28 32
M  V30 35 2 29 30
M  V30 36 1 29 31
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
矮地茶	Japanese Ardisia Herb	Ardisiae japonicae
白蔹	root of Japanese Ampelopsis	Radix Ampelopsis
大腹皮	Areca Catechu L.	-
苦丁茶	Ilicis Cornutae Folium Immayuri	-

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型